Errors
ParseError
Signal that a file cannot be parsed as a supported AkaiKKR output.
This exception is raised when a required section is missing or when a section is present but malformed.
InvalidParameterError
Signal that a function was called with an unsupported argument value.
This exception is raised when a caller passes a value that is not in the set of accepted choices for a parameter (e.g. an unknown energy unit, spin channel, orbital name, or convergence field).
InputValidationError
Signal that an InputFile was constructed with invalid parameters.
This exception is raised when field values are structurally inconsistent — for example, an empty atom-type list, component concentrations that do not sum to 1.0, a position referencing an undefined type name, or a k-path supplied for a non-SPC mode.
The field attribute names the offending field so callers can
programmatically distinguish which constraint was violated.
Attributes:
| Name | Type | Description |
|---|---|---|
field |
Dot/bracket notation identifying the invalid field
(e.g. |
__init__(field: str, message: str) -> None
Initialise the exception with the offending field name and a message.
Parameters:
| Name | Type | Description | Default |
|---|---|---|---|
|
str
|
Dot/bracket notation identifying the invalid field
(e.g. |
required |
|
str
|
Human-readable description of the constraint violation. |
required |